Nitromethyldethia coenzyme A
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Identification
- Generic Name
- Nitromethyldethia coenzyme A
- DrugBank Accession Number
- DB04230
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 794.4933
Monoisotopic: 794.143865956 - Chemical Formula
- C22H37N8O18P3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCitrate synthase, mitochondrial Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as purine ribonucleoside diphosphates. These are purine ribobucleotides with diphosphate group linked to the ribose moiety.
- Kingdom
- Organic compounds
- Super Class
- Nucleosides, nucleotides, and analogues
- Class
- Purine nucleotides
- Sub Class
- Purine ribonucleotides
- Direct Parent
- Purine ribonucleoside diphosphates
- Alternative Parents
- Purine ribonucleoside 3',5'-bisphosphates / Ribonucleoside 3'-phosphates / Pentose phosphates / Beta amino acids and derivatives / Glycosylamines / 6-aminopurines / Monosaccharide phosphates / Organic pyrophosphates / Aminopyrimidines and derivatives / Monoalkyl phosphates show 19 more
- Substituents
- 6-aminopurine / Alcohol / Alkyl phosphate / Allyl-type 1,3-dipolar organic compound / Amine / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole show 50 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- PUGKTLRHGHIDCJ-GORZOVPNSA-N
- InChI
- InChI=1S/C22H37N8O18P3/c1-22(2,17(33)20(34)25-6-4-13(31)24-5-3-7-30(35)36)9-45-51(42,43)48-50(40,41)44-8-12-16(47-49(37,38)39)15(32)21(46-12)29-11-28-14-18(23)26-10-27-19(14)29/h10-12,15-17,21,32-33H,3-9H2,1-2H3,(H,24,31)(H,25,34)(H,40,41)(H,42,43)(H2,23,26,27)(H2,37,38,39)/t12-,15-,16-,17+,21-/m1/s1
- IUPAC Name
- {[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({hydroxy[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(3-nitropropyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphoryl}oxy)phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid
- SMILES
- [H]N([H])C1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OCC(C)(C)[C@@H](O)C(=O)N([H])CCC(=O)N([H])CCC[N+]([O-])=O)[C@@H](OP(O)(O)=O)[C@H]3O)C2=NC=N1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289039
- PubChem Substance
- 46507227
- ChemSpider
- 4451083
- ZINC
- ZINC000098209236
- PDBe Ligand
- NMX
- PDB Entries
- 1amz
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 3.79 mg/mL ALOGPS logP -0.71 ALOGPS logP -6.4 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) 0.83 Chemaxon pKa (Strongest Basic) 4.89 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 18 Chemaxon Hydrogen Donor Count 9 Chemaxon Polar Surface Area 389.7 Å2 Chemaxon Rotatable Bond Count 20 Chemaxon Refractivity 164.75 m3·mol-1 Chemaxon Polarizability 68.05 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.7984 Blood Brain Barrier - 0.7314 Caco-2 permeable - 0.6545 P-glycoprotein substrate Substrate 0.8126 P-glycoprotein inhibitor I Non-inhibitor 0.7274 P-glycoprotein inhibitor II Non-inhibitor 0.9485 Renal organic cation transporter Non-inhibitor 0.9511 CYP450 2C9 substrate Non-substrate 0.868 CYP450 2D6 substrate Non-substrate 0.8033 CYP450 3A4 substrate Substrate 0.5784 CYP450 1A2 substrate Non-inhibitor 0.7591 CYP450 2C9 inhibitor Non-inhibitor 0.782 CYP450 2D6 inhibitor Non-inhibitor 0.872 CYP450 2C19 inhibitor Non-inhibitor 0.7171 CYP450 3A4 inhibitor Non-inhibitor 0.7688 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8681 Ames test AMES toxic 0.5265 Carcinogenicity Non-carcinogens 0.7942 Biodegradation Not ready biodegradable 0.9767 Rat acute toxicity 2.6278 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8386 hERG inhibition (predictor II) Non-inhibitor 0.6472
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 212.36626 predictedDeepCCS 1.0 (2019) [M+H]+ 214.19113 predictedDeepCCS 1.0 (2019) [M+Na]+ 220.06477 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCitrate synthase, mitochondrial
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Poly(a) rna binding
- Specific Function
- Not Available
- Gene Name
- CS
- Uniprot ID
- O75390
- Uniprot Name
- Citrate synthase, mitochondrial
- Molecular Weight
- 51712.025 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52